tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C41H47F3N4O6S — CID 66586851

IUPACtert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H47F3N4O6S/c1-40(2,3)54-37(49)15-21-55-27-29-9-6-10-30(22-29)39(51)47-35-13-12-33(48(17-19-52-4)18-20-53-5)25-34(35)36-24-31(14-16-45-36)38(50)46-26-28-8-7-11-32(23-28)41(42,43)44/h6-14,16,22-25H,15,17-21,26-27H2,1-5H3,(H,46,50)(H,47,51)
InChIKeyLJCQKEUXELFMOA-UHFFFAOYSA-N
MW780.91 g/mol
LogP8.01
Rot. Bonds18

About tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586851) has the molecular formula C41H47F3N4O6S and a molecular weight of 780.91 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586851
Molecular FormulaC41H47F3N4O6S
Molecular Weight780.91 g/mol
Exact Mass780.32
IUPAC Nametert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H47F3N4O6S/c1-40(2,3)54-37(49)15-21-55-27-29-9-6-10-30(22-29)39(51)47-35-13-12-33(48(17-19-52-4)18-20-53-5)25-34(35)36-24-31(14-16-45-36)38(50)46-26-28-8-7-11-32(23-28)41(42,43)44/h6-14,16,22-25H,15,17-21,26-27H2,1-5H3,(H,46,50)(H,47,51)
InChIKeyLJCQKEUXELFMOA-UHFFFAOYSA-N
XLogP8.01
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586851) is tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is LJCQKEUXELFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N4O6S/c1-40(2,3)54-37(49)15-21-55-27-29-9-6-10-30(22-29)39(51)47-35-13-12-33(48(17-19-52-4)18-20-53-5)25-34(35)36-24-31(14-16-45-36)38(50)46-26-28-8-7-11-32(23-28)41(42,43)44/h6-14,16,22-25H,15,17-21,26-27H2,1-5H3,(H,46,50)(H,47,51).
What are the key properties of tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 780.91 g/mol, XLogP of 8.01, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).